Chemical ID: 6844181

c1ccc(cc1)CN2c3ccccc3C(=NNC(=O)Cn4cnc5c(c4=O)c6c(s5)CCCC6)C2=O
Chemical ID:
6844181
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2c3ccccc3C(=NNC(=O)Cn4cnc5c(c4=O)c6c(s5)CCCC6)C2=O
InChi [?]:
InChI=1/C27H23N5O3S/c33-22(15-31-16-28-25-23(26(31)34)19-11-5-7-13-21(19)36-25)29-30-24-18-10-4-6-12-20(18)32(27(24)35)14-17-8-2-1-3-9-17/h1-4,6,8-10,12,16H,5,7,11,13-15H2,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,33,11,32,3,5,13,34,10,31,7,20,22,4,14,28,9,29,18,25,15,24,26,35,23,17,16,21,8,19,27,36,30/E:(2,3)(8,9)/rA:36nCCCCCCCNCCCCCCCNNCOCNCNCCCOCCSCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;s17;d18;s18;s20;s21;d22;s23;d24;s21s25;d26;s25;d28;s24s29;s29;s31;s32;s28s33;s8s15;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H23N5O3S
All Atoms:59
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:13.3414
Area:721.279
Solvation:-4.69055
Coulombic:-60.6343
Bond Count [?]
All:41
Single:28
Double:13
Rotors:6
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:497.569
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.02
LogP (Chemaxon):3.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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