SUBSTANCE P (1-9)

The 1-9-Substance P, with CAS registry number 57468-17-4, belongs to the following product category: Peptide. It has the systematic name of N~5~-(diaminomethylidene)-L-ornithyl-L-prolyl-L-lysyl-L-prolyl-L-glutaminyl-L-glutaminyl-L-phenylalanyl-L-phenylalanylglycine. This chemical should be stored at the temperature of -15°C. And the chemical formula of this chemical is C₅₂H₇₇N₁₅O₁₂.

Physical properties of 1-9-Substance P: (1)ACD/LogP: -1.54; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6; (4)ACD/LogD (pH 7.4): -5.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 27; (10)#H bond donors: 19; (11)#Freely Rotating Bonds: 35; (12)Polar Surface Area: 254.72 Å²; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 283.02 cm³; (15)Molar Volume: 753.8 cm³; (16)Polarizability: 112.19×10^-24cm³; (17)Surface Tension: 67.4 dyne/cm; (18)Density: 1.46 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)Cc2ccccc2)CCC(=O)N)CCC(=O)N)[C@H]4N(C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](N)CCC/N=C(\N)N)CCC3)CCCCN)CCC4
(2)InChI: InChI=1/C52H77N15O12/c53-24-8-7-17-36(63-49(77)39-18-10-26-66(39)50(78)33(54)16-9-25-59-52(57)58)51(79)67-27-11-19-40(67)48(76)62-35(21-23-42(56)69)45(73)61-34(20-22-41(55)68)46(74)65-38(29-32-14-5-2-6-15-32)47(75)64-37(44(72)60-30-43(70)71)28-31-12-3-1-4-13-31/h1-6,12-15,33-40H,7-11,16-30,53-54H2,(H2,55,68)(H2,56,69)(H,60,72)(H,61,73)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,70,71)(H4,57,58,59)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
(3)InChIKey: FVHHQLNFRHVTSN-TZPCGENMBA
(4)Std. InChI: InChI=1S/C52H77N15O12/c53-24-8-7-17-36(63-49(77)39-18-10-26-66(39)50(78)33(54)16-9-25-59-52(57)58)51(79)67-27-11-19-40(67)48(76)62-35(21-23-42(56)69)45(73)61-34(20-22-41(55)68)46(74)65-38(29-32-14-5-2-6-15-32)47(75)64-37(44(72)60-30-43(70)71)28-31-12-3-1-4-13-31/h1-6,12-15,33-40H,7-11,16-30,53-54H2,(H2,55,68)(H2,56,69)(H,60,72)(H,61,73)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,70,71)(H4,57,58,59)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
(5)Std. InChIKey: FVHHQLNFRHVTSN-TZPCGENMSA-N